7DUZ

Crystal structure of VIM-2 MBL in complex with 1-cyclobutyl-1H-imidazole-2-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	195
Detector technology	PIXEL
Collection date	2019-06-20
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	102.231, 79.291, 67.267
Unit cell angles	90.00, 130.28, 90.00

Refinement procedure

Resolution	30.873 - 1.600
R-factor	0.1807
Rwork	0.180
R-free	0.20470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lca
RMSD bond length	0.017
RMSD bond angle	0.823
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.069	0.057	0.320
Rmeas	0.075	0.061	0.345
Rpim	0.028	0.023	0.129
Total number of observations	369906
Number of reflections	52295	2696	2566
<I/σ(I)>	7.9
Completeness [%]	97.0	98	95.8
Redundancy	7.1	7.1	7
CC(1/2)		0.995	0.949

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M Magnesium Formate, 23-30% (v/v) Polyethylene glycol 3350